MMsINC Database Search


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MMsINC code: MMs00008655

Type: Neutral
Formula: C₉H₉N

SMILES:

[nH]1c2c(cc1C)cccc2

InChI:

InChI=1/C9H9N/c1-7-6-8-4-2-3-5-9(8)10-7/h2-6,10H,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=22.0626 kcal/mol

Physical Properties
Molecular Weight: 131.178 g/mol	logS: -1.98817	SlogP: 2.47632	Reactive groups: 0

Topological Properties
Globularity: 0.0141383	Sterimol/B1: 2.09981	Sterimol/B2: 2.5121	Sterimol/B3: 3.92698
Sterimol/B4: 3.9876	Sterimol/L: 10.4377

Surface and Volume Properties
Accessible surface: 325.954	Positive charged surface: 185.886	Negative charged surface: 134.504	Volume: 142.125
Hydrophobic surface: 297.378	Hydrophilic surface: 28.576

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 0	Acid groups: 0	Basic groups: 0
Chiral centers: 0

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.